1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylpiperidine-3-carboxamide

• ChemBase编号: 758419
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C20H29N3O2/c1-4-23-11-5-9-20(2,14-23)19(24)21-10-8-15-13-22-18-7-6-16(25-3)12-17(15)18/h6-7,12-13,22H,4-5,8-11,14H2,1-3H3,(H,21,24)
• InChIKey: SKUBNTFPHWPWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.7276048
• LogD (pH = 7.4): 0.37788922
• Log P: 2.7029684
• 摩尔折射率: 101.1018 cm^3
• 极化性: 40.32825 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.798334
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 2.68
• LOG S: -3.99
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3